CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34694_p0 (11174)

Formula C₁₂H₂₃N

MW 181.32

InChIKey XBPCUCUWBYBCDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.6323

PSA 12.03

MR 58.3717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.47432

PM7_Total_Energy_ev -1971.74182

PM7_Electronic_Energy_ev -13687.48095

PM7_Dipole_Debye 1.4864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev 3.113

PM7_COSMO_Area_square_ang 237.42

PM7_COSMO_Volue_cubic_ang 258.72

PM7_Electron_Affinity_ev -3.113

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 11.87

PM7_Global_Hardness_ev 5.935

PM7_Global_Softness_ev 0.16849199663016007

PM7_Chemical_Potential_ev -2.822

PM7_Electronigativity_ev 2.822

PM7_Back_Donation_Energy_ev -1.48375

PM7_Electrophilicity_ev 0.6709085088458299

OPENEYE_Name ~{N}-cyclohexylcyclohexanamine

SMILES C1CCC(CC1)NC2CCCCC2

Canonical_SMILES C1CCC(CC1)NC1CCCCC1

InChI 1/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2

InChI_3D 1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:36nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-1.2272,6.8808,0;-.8675,.4975,0;.8675,.4975,0;-1.8693,6.1141,0;-.2412,6.7139,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5217,5.1709,0;.1063,5.7707,0;0,2.0104,0;-.5322,4.9944,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0585,7.3515,0;-1.661,7.1296,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1914,6.4965,0;-2.3015,5.8628,0;.2507,6.8032,0;-.2442,7.2139,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.014,5.0831,0;-1.5217,4.6709,0;.4307,5.3902,0;.5378,6.0233,0;.3221,2.3928,0;-.0977,4.747,0;-1.6197,3.261,0;

Duplicates ChEBI34694_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.sdf

Formula	C₁₂H₂₃N
MW	181.32
InChIKey	XBPCUCUWBYBCDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.6323
PSA	12.03
MR	58.3717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.47432
PM7_Total_Energy_ev	-1971.74182
PM7_Electronic_Energy_ev	-13687.48095
PM7_Dipole_Debye	1.4864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	3.113
PM7_COSMO_Area_square_ang	237.42
PM7_COSMO_Volue_cubic_ang	258.72
PM7_Electron_Affinity_ev	-3.113
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	11.87
PM7_Global_Hardness_ev	5.935
PM7_Global_Softness_ev	0.16849199663016007
PM7_Chemical_Potential_ev	-2.822
PM7_Electronigativity_ev	2.822
PM7_Back_Donation_Energy_ev	-1.48375
PM7_Electrophilicity_ev	0.6709085088458299
OPENEYE_Name	~{N}-cyclohexylcyclohexanamine
SMILES	C1CCC(CC1)NC2CCCCC2
Canonical_SMILES	C1CCC(CC1)NC1CCCCC1
InChI	1/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
InChI_3D	1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:36nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-1.2272,6.8808,0;-.8675,.4975,0;.8675,.4975,0;-1.8693,6.1141,0;-.2412,6.7139,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5217,5.1709,0;.1063,5.7707,0;0,2.0104,0;-.5322,4.9944,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0585,7.3515,0;-1.661,7.1296,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1914,6.4965,0;-2.3015,5.8628,0;.2507,6.8032,0;-.2442,7.2139,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.014,5.0831,0;-1.5217,4.6709,0;.4307,5.3902,0;.5378,6.0233,0;.3221,2.3928,0;-.0977,4.747,0;-1.6197,3.261,0;
Duplicates	ChEBI34694_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34694_p0.sdf